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IFLAB-ZINC04189304

 MMsINC code: MMs02026628
Type: Neutral
Formula: C18H26N2O2
SMILES:   O1CCCC1CNCC(O)Cn1c2c(cccc2)c(C)c1C
InChI:   InChI=1/C18H26N2O2/c1-13-14(2)20(18-8-4-3-7-17(13)18)12-15(21)10-19-11-16-6-5-9-22-16/h3-4,7-8,15-16,19,21H,5-6,9-12H2,1-2H3/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.6375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.418 g/mol  logS: -2.30207  SlogP: 2.65404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562972  Sterimol/B1: 2.83523  Sterimol/B2: 3.09052  Sterimol/B3: 4.2825
  Sterimol/B4: 7.73995  Sterimol/L: 17.177 
 
 Surface and Volume Properties
  Accessible surface: 591.706  Positive charged surface: 422.063  Negative charged surface: 163.838  Volume: 318.75
  Hydrophobic surface: 539.892  Hydrophilic surface: 51.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02026629
IFLAB-ZINC04189304